[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate

C15H27IO2 — CID 126664053

IUPAC[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(C)(C)CC)CCCCC1
InChIInChI=1S/C15H27IO2/c1-5-12(16)13(17)18-15(14(3,4)6-2)10-8-7-9-11-15/h12H,5-11H2,1-4H3
InChIKeyDDAVVHWLNUEYBE-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.88
Rot. Bonds5

About [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate

[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate (PubChem CID 126664053) has the molecular formula C15H27IO2 and a molecular weight of 366.28 g/mol. Its IUPAC name is [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate.

Molecular Properties

Compound Name[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
PubChem CID126664053
Molecular FormulaC15H27IO2
Molecular Weight366.28 g/mol
Exact Mass366.11
IUPAC Name[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC1(C(C)(C)CC)CCCCC1
InChIInChI=1S/C15H27IO2/c1-5-12(16)13(17)18-15(14(3,4)6-2)10-8-7-9-11-15/h12H,5-11H2,1-4H3
InChIKeyDDAVVHWLNUEYBE-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
[1-(3-methylpentan-3-yl)cyclopentyl] 2-methylbutanoate
CID 122644606
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclohexyl] 2,2-dimethylbutanoate;[1-(3-methylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 161454309
(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
CID 130411685
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
CID 129121555
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate?
The IUPAC name of [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate (CID 126664053) is [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate.
What is the SMILES notation for [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate?
The canonical SMILES for [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate is CCC(I)C(=O)OC1(C(C)(C)CC)CCCCC1.
What is the InChIKey of [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate?
The InChIKey is DDAVVHWLNUEYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IO2/c1-5-12(16)13(17)18-15(14(3,4)6-2)10-8-7-9-11-15/h12H,5-11H2,1-4H3.
What are the key properties of [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate?
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate has a molecular weight of 366.28 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate is sourced from PubChem (CID 126664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).